cyclo[D-Leu-OVal-Val-N(Me)Leu-D-OVal-D-aIle]
| Internal ID | de9139ac-705a-4449-9deb-d9f850a20698 |
| Taxonomy | Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides |
| IUPAC Name | (3S,6S,9S,12R,15R,18R)-15-[(2S)-butan-2-yl]-4-methyl-3,12-bis(2-methylpropyl)-6,9,18-tri(propan-2-yl)-1,10-dioxa-4,7,13,16-tetrazacyclooctadecane-2,5,8,11,14,17-hexone |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C34H60N4O8/c1-14-22(12)26-29(39)35-23(15-17(2)3)33(43)45-27(20(8)9)30(40)36-25(19(6)7)32(42)38(13)24(16-18(4)5)34(44)46-28(21(10)11)31(41)37-26/h17-28H,14-16H2,1-13H3,(H,35,39)(H,36,40)(H,37,41)/t22-,23+,24-,25-,26+,27-,28+/m0/s1 |
| InChI Key | DLSXAPYFZQNLPN-JBFJIUAJSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C34H60N4O8 |
| Molecular Weight | 652.90 g/mol |
| Exact Mass | 652.44111488 g/mol |
| Topological Polar Surface Area (TPSA) | 160.00 Ų |
| XlogP | 6.70 |
| Atomic LogP (AlogP) | 3.21 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 9 |
| There are no found synonyms. |
![2D Structure of cyclo[D-Leu-OVal-Val-N(Me)Leu-D-OVal-D-aIle]](https://plantaedb.com/storage/docs/compounds/2023/11/cyclod-leu-oval-val-nmeleu-d-oval-d-aile.jpg "2D Structure of cyclo[D-Leu-OVal-Val-N(Me)Leu-D-OVal-D-aIle]")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.5995 | 59.95% |
| Caco-2 | - | 0.7903 | 79.03% |
| Blood Brain Barrier | - | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.5143 | 51.43% |
| Subcellular localzation | Lysosomes | 0.6159 | 61.59% |
| OATP2B1 inhibitior | - | 0.8535 | 85.35% |
| OATP1B1 inhibitior | + | 0.8249 | 82.49% |
| OATP1B3 inhibitior | + | 0.9115 | 91.15% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.8818 | 88.18% |
| BSEP inhibitior | - | 0.6021 | 60.21% |
| P-glycoprotein inhibitior | + | 0.7264 | 72.64% |
| P-glycoprotein substrate | + | 0.6858 | 68.58% |
| CYP3A4 substrate | + | 0.5664 | 56.64% |
| CYP2C9 substrate | + | 0.5955 | 59.55% |
| CYP2D6 substrate | - | 0.8713 | 87.13% |
| CYP3A4 inhibition | - | 0.6140 | 61.40% |
| CYP2C9 inhibition | - | 0.9123 | 91.23% |
| CYP2C19 inhibition | - | 0.8335 | 83.35% |
| CYP2D6 inhibition | - | 0.9302 | 93.02% |
| CYP1A2 inhibition | - | 0.9122 | 91.22% |
| CYP2C8 inhibition | - | 0.8967 | 89.67% |
| CYP inhibitory promiscuity | - | 0.9880 | 98.80% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8107 | 81.07% |
| Carcinogenicity (trinary) | Non-required | 0.6614 | 66.14% |
| Eye corrosion | - | 0.9849 | 98.49% |
| Eye irritation | - | 0.9126 | 91.26% |
| Skin irritation | - | 0.7637 | 76.37% |
| Skin corrosion | - | 0.9192 | 91.92% |
| Ames mutagenesis | - | 0.5600 | 56.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6259 | 62.59% |
| Micronuclear | + | 0.7300 | 73.00% |
| Hepatotoxicity | + | 0.6832 | 68.32% |
| skin sensitisation | - | 0.8795 | 87.95% |
| Respiratory toxicity | + | 0.6444 | 64.44% |
| Reproductive toxicity | + | 0.8111 | 81.11% |
| Mitochondrial toxicity | + | 0.7500 | 75.00% |
| Nephrotoxicity | - | 0.6083 | 60.83% |
| Acute Oral Toxicity (c) | III | 0.6277 | 62.77% |
| Estrogen receptor binding | + | 0.7698 | 76.98% |
| Androgen receptor binding | + | 0.6373 | 63.73% |
| Thyroid receptor binding | + | 0.5938 | 59.38% |
| Glucocorticoid receptor binding | + | 0.6773 | 67.73% |
| Aromatase binding | + | 0.6585 | 65.85% |
| PPAR gamma | + | 0.6530 | 65.30% |
| Honey bee toxicity | - | 0.8086 | 80.86% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.6200 | 62.00% |
| Fish aquatic toxicity | - | 0.4554 | 45.54% |
Proven Targets:
| CHEMBL ID | UniProt ID | Name | Min activity | Assay type | Source |
|---|---|---|---|---|---|
| No proven targets yet! | |||||
Predicted Targets (via Super-PRED):
| CHEMBL ID | UniProt ID | Name | Probability | Model accuracy |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 96.63% | 98.95% |
| CHEMBL1949 | P62937 | Cyclophilin A | 96.17% | 98.57% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 96.08% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.69% | 96.09% |
| CHEMBL3837 | P07711 | Cathepsin L | 95.03% | 96.61% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 94.27% | 90.08% |
| CHEMBL4072 | P07858 | Cathepsin B | 92.63% | 93.67% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 92.43% | 98.59% |
| CHEMBL333 | P08253 | Matrix metalloproteinase-2 | 90.03% | 96.31% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 88.17% | 94.75% |
| CHEMBL4588 | P22894 | Matrix metalloproteinase 8 | 87.40% | 94.66% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.84% | 95.56% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 85.51% | 85.14% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 84.07% | 93.56% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 83.94% | 88.56% |
| CHEMBL332 | P03956 | Matrix metalloproteinase-1 | 83.86% | 94.50% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 83.64% | 94.45% |
| CHEMBL321 | P14780 | Matrix metalloproteinase 9 | 82.98% | 92.12% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 82.85% | 96.47% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 82.09% | 89.50% |
| CHEMBL3392948 | Q9NP59 | Solute carrier family 40 member 1 | 81.38% | 95.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 162896262 |
| LOTUS | LTS0141647 |
| wikiData | Q104984684 |